methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoate

C23H24N2O5S — CID 70055629

IUPACmethyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)cc(C)c1N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C23H24N2O5S/c1-16-12-17(2)22(21(13-16)23(26)30-4)25(15-18-6-5-11-24-14-18)31(27,28)20-9-7-19(29-3)8-10-20/h5-14H,15H2,1-4H3
InChIKeyUYNIXCIRNZJAOY-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.89
Rot. Bonds7

About methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoate

methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoate (PubChem CID 70055629) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoate
PubChem CID70055629
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Namemethyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)cc(C)c1N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C23H24N2O5S/c1-16-12-17(2)22(21(13-16)23(26)30-4)25(15-18-6-5-11-24-14-18)31(27,28)20-9-7-19(29-3)8-10-20/h5-14H,15H2,1-4H3
InChIKeyUYNIXCIRNZJAOY-UHFFFAOYSA-N
XLogP3.89
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-(5-chlorothiophen-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoate
CID 70055239
amino 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 70126163
4-methoxy-N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110360449
3-formyl-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]benzoic acid
CID 21310948
2-[(4-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid
CID 21310857
4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid
CID 54403109
ethyl 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate
CID 22322122
N-hydroxy-8-methoxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]quinoline-3-carboxamide
CID 10141426
hydroxylamine;2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-5-[3-(trifluoromethyl)phenyl]benzoic acid;hydrochloride
CID 70127725
5-ethyl-N-hydroxy-2-[[(4-methoxyphenyl)sulfonylamino]-(pyridin-3-ylmethyl)amino]-3-methylbenzamide
CID 142641474
N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 10206977
methyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-bromobenzoate
CID 57229628

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoate?
The IUPAC name of methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoate (CID 70055629) is methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoate.
What is the SMILES notation for methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoate?
The canonical SMILES for methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoate is COC(=O)c1cc(C)cc(C)c1N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoate?
The InChIKey is UYNIXCIRNZJAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-16-12-17(2)22(21(13-16)23(26)30-4)25(15-18-6-5-11-24-14-18)31(27,28)20-9-7-19(29-3)8-10-20/h5-14H,15H2,1-4H3.
What are the key properties of methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoate?
methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoate has a molecular weight of 440.52 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoate is sourced from PubChem (CID 70055629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).